GENERAL INFO

Title: Demeton-S-methyl_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385312
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P3 2.072480
S1 C7 1.834243
S2 C9 1.820543
S2 C8 1.813165
P3 O4 1.597648
P3 O5 1.593789
P3 O6 1.481811
O4 C11 1.431713
O5 C12 1.435842
C7 H14 1.088262
C7 H13 1.089934
C7 C8 1.516961
C8 H15 1.090992
C8 H16 1.090372
C9 C10 1.516039
C9 H17 1.091325
C9 H18 1.091317
C10 H20 1.090165
C10 H19 1.090784
C10 H21 1.090877
C11 H23 1.090954
C11 H24 1.087175
C11 H22 1.090172
C12 H27 1.090360
C12 H26 1.089859
C12 H25 1.087059

Solvation input

CPCM Dielectric -0.02117346Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1601.28896514 Eh
Nuclear Repulsion 1138.84777786 Eh
Electronic Energy -2740.13674300 Eh
One Electron Energy -4470.93024677 Eh
Two Electron Energy 1730.79350378 Eh
Potential Energy -3198.29368178 Eh
Kinetic Energy 1597.00471664 Eh
Virial Ratio 2.00268268
Dispersion correction -0.010380463 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.49192 8.46106 0.96914
y -8.93125 8.60938 -0.32187
z -3.51825 3.52270 0.00445
μ [Debye] 2.59570

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28896514 Eh
Final Single Point Energy -1601.2993456
CPCM Dielectric -0.02117346 Eh
Nuclear Repulsion 1138.84777786 Eh
Dispersion correction -0.010380463 Eh

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